1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid

C12H11F2N3O3 — CID 43328693

IUPAC1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H11F2N3O3/c1-2-9-10(11(18)19)15-16-17(9)7-3-5-8(6-4-7)20-12(13)14/h3-6,12H,2H2,1H3,(H,18,19)
InChIKeyCLHNOCISXBRBME-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid

1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 43328693) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID43328693
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H11F2N3O3/c1-2-9-10(11(18)19)15-16-17(9)7-3-5-8(6-4-7)20-12(13)14/h3-6,12H,2H2,1H3,(H,18,19)
InChIKeyCLHNOCISXBRBME-UHFFFAOYSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-phenyltriazole-4-carboxamide
CID 16654298
N-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxamide
CID 16654299
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-(2-fluorophenyl)triazole-4-carboxamide
CID 71758819
1-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-ethyltriazole-4-carboxamide
CID 16654323
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-(3-methoxyphenyl)triazole-4-carboxamide
CID 16654337
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16654274
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid (CID 43328693) is 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is CLHNOCISXBRBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-2-9-10(11(18)19)15-16-17(9)7-3-5-8(6-4-7)20-12(13)14/h3-6,12H,2H2,1H3,(H,18,19).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 43328693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).